ACCESSION: MSBNK-Antwerp_Univ-AN113002
RECORD_TITLE: Dipropyleneglycol-dibenzoate; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+H]+
DATE: 2021.08.05
AUTHORS: Belova L, Covaci A, University of Antwerp, Belgium; Caballero-Casero N, University of Cordoba, Spain.
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1130
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Dipropyleneglycol-dibenzoate
CH$NAME: Di(propylene glycol) dibenzoate
CH$NAME: 1-(2-benzoyloxypropoxy)propan-2-yl benzoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₀H₂₂O₅
CH$EXACT_MASS: 342.1467
CH$SMILES: CC(COCC(C)OC(=O)C1=CC=CC=C1)OC(=O)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C20H22O5/c1-15(24-19(21)17-9-5-3-6-10-17)13-23-14-16(2)25-20(22)18-11-7-4-8-12-18/h3-12,15-16H,13-14H2,1-2H3
CH$LINK: CAS 94-03-1
CH$LINK: PUBCHEM CID:101560
CH$LINK: INCHIKEY IZYUWBATGXUSIK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 91768
CH$LINK: COMPTOX DTXSID6027921

AC$INSTRUMENT: Agilent 6560 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 77-860
AC$CHROMATOGRAPHY: COLUMN_NAME ZORBAX Extend-C18 3.5um, 2.1x50mm, Agilent Technologies
AC$CHROMATOGRAPHY: FLOW_GRADIENT 80/20 at 0 min, 80/20 at 0.5 min, 5/95 at 6 min, 5/95 at 7 min, 80/20 at 7.1 min, 80/20 at 10 min
AC$CHROMATOGRAPHY: FLOW_RATE 350 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.387 min

MS$FOCUSED_ION: BASE_PEAK 365.1373
MS$FOCUSED_ION: PRECURSOR_M/Z 343.154
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 34053.24
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.1.1

PK$SPLASH: splash10-0a4i-0900000000-9a513180da728444e2c9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.039 C6H5+ 1 77.0386 5.88
  91.0533 C7H7+ 1 91.0542 -10.43
  105.0334 C7H5O+ 1 105.0335 -0.82
  163.0751 C10H11O2+ 1 163.0754 -1.49
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  77.039 814 39
  91.0533 202.5 9
  105.0334 20760.7 999
  163.0751 9613.1 462
//